4-methylbenzenesulfonate; N-[(E)-2-(1,3,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline

Systemtic Name: 4-methylbenzenesulfonate; N-[(E)-2-(1,3,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline Openeye Name: 4-methylbenzenesulfonate; N-[(E)-2-(1,3,3-trimethylbenzo[e]indol-3-ium-2-yl)vinyl]aniline CAS Name: 4-methylbenzenesulfonate; N-[(E)-2-(1,3,3-trimethyl-2-benzo[e]indol-3-iumyl)ethenyl]aniline IUPAC Name: 4-methylbenzenesulfonate; N-[(E)-2-(1,3,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]aniline Traditional Name: phenyl-[(E)-2-(1,3,3-trimethylbenz[e]indol-3-ium-2-yl)vinyl]amine tosylate Formula: C30H30N2O3S MolecularWeight: 498.6358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)C=CNC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].CC1=C([N+](C2=C1C3=CC=CC=C3C=C2)(C)C)/C=C/NC4=CC=CC=C4

InChI

InChI=1S/C23H23N2.C7H8O3S/c1-17-21(15-16-24-19-10-5-4-6-11-19)25(2,3)22-14-13-18-9-7-8-12-20(18)23(17)22;1-6-2-4-7(5-3-6)11(8,9)10/h4-16,24H,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1/b16-15+;